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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C27H24Cl3N3O/c28-19-13-10-17(11-14-19)26-32-23-8-4-5-9-24(23)33(26)25(18-12-15-21(29)22(30)16-18)27(34)31-20-6-2-1-3-7-20/h4-5,8-16,20,25H,1-3,6-7H2,(H,31,34)
BIBRUNIEHXFFIP-UHFFFAOYSA-N
C1CCC(CC1)NC(=O)C(C2=CC(=C(C=C2)Cl)Cl)N3C4=CC=CC=C4N=C3C5=CC=C(C=C5)Cl
C27H24Cl3N3O
C1CCC(CC1)NC(=O)C(C2=CC(=C(C=C2)Cl)Cl)N3C4=CC=CC=C4N=C3C5=CC=C(C=C5)Cl
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(3,4-dichlorophenyl)acetamide
2-[2-(4-chlorophenyl)-1H-1,3-benzodiazol-1-yl]-N-cyclohexyl-2-(3,4-dichlorophenyl)acetamide
null
{"ca":2,"cn":1,"ep":1,"jp":3,"us":2,"wo":1}
null
InChI=1S/C35H61N3O8S/c1-24(37(31(41)46-33(5,6)7)36-30(40)45-32(2,3)4)29(39)44-28-22-25-20-21-35(28,34(25,8)9)23-47(42,43)38(26-16-12-10-13-17-26)27-18-14-11-15-19-27/h24-28H,10-23H2,1-9H3,(H,36,40)/t24-,25+,28+,35+/m0/s1
BIBUDRLRMHFEHT-AAYJXWHNSA-N
C[C@@H](C(=O)O[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)CS(=O)(=O)N(C3CCCCC3)C4CCCCC4)N(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
C35H61N3O8S
CC(C(=O)OC1CC2CCC1(C2(C)C)CS(=O)(=O)N(C3CCCCC3)C4CCCCC4)N(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate
(1S,2R,4R)-1-[(dicyclohexylsulfamoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-yl (2S)-2-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]amino})amino}propanoate
null
null
null
InChI=1S/C14H17IN2O2/c1-4-7-17-13(18)11-8-10(15)5-6-12(11)16-14(17)19-9(2)3/h5-6,8-9H,4,7H2,1-3H3
BIBUTEXHYFNJLH-UHFFFAOYSA-N
CCCN1C(OC(C)C)=NC2=CC=C(I)C=C2C1=O
C14H17IN2O2
null
null
6-iodo-2-(propan-2-yloxy)-3-propyl-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C27H37F3N4O4.2C2HF3O2/c28-27(29,30)23-7-3-20(4-8-23)17-32-12-9-26(10-13-32)19-34(25(36)38-26)18-21-1-5-22(6-2-21)24(35)33-14-11-31-37-16-15-33;2*3-2(4,5)1(6)7/h3-4,7-8,21-22,31H,1-2,5-6,9-19H2;2*(H,6,7)/t21-,22-;;
BICFWIMHGWFYDV-IPZLUAPPSA-N
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.FC(F)(F)C1=CC=C(CN2CCC3(CN(C[C@H]4CC[C@@H](CC4)C(=O)N4CCNOCC4)C(=O)O3)CC2)C=C1
C31H39F9N4O8
null
null
3-{[(1r,4r)-4-(1,2,5-oxadiazepane-5-carbonyl)cyclohexyl]methyl}-8-{[4-(trifluoromethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one; bis(trifluoroacetic acid)
null
null
null
InChI=1S/C28H24/c1-3-19-11-5-7-13-21(19)23-15-9-17-25-26-18-10-16-24(28(26)27(23)25)22-14-8-6-12-20(22)4-2/h5-18H,3-4H2,1-2H3
BICGBHXQDCSNNQ-UHFFFAOYSA-N
CCC1=CC=CC=C1C2=CC=CC3=C4C=CC=C(C4=C32)C5=CC=CC=C5CC
C28H24
CCC1=CC=CC=C1C2=CC=CC3=C4C=CC=C(C4=C32)C5=CC=CC=C5CC
1,8-bis(2-ethylphenyl)biphenylene
1,8-bis(2-ethylphenyl)biphenylene
{"alternativeParents":["CHEMONTID:0004477","CHEMONTID:0004149","CHEMONTID:0004475"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Monocyclic benzene moiety","Aromatic hydrocarbon","Polycyclic hydrocarbon"...
null
null
InChI=1S/C28H21NO5/c29-26-23(16-21(30)24-25(26)28(32)20-12-5-4-11-19(20)27(24)31)34-15-14-33-22-13-7-6-10-18(22)17-8-2-1-3-9-17/h1-13,16,30H,14-15,29H2
BICGDCSYQPSAHV-UHFFFAOYSA-N
NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(O)C=C1OCCOC1=C(C=CC=C1)C1=CC=CC=C1
C28H21NO5
null
null
1-amino-2-(2-{[1,1'-biphenyl]-2-yloxy}ethoxy)-4-hydroxy-9,10-dihydroanthracene-9,10-dione
null
null
null
InChI=1S/C16H19NO5/c1-4-5-9-22-14(18)10-12-11-7-6-8-13(20-2)15(11)16(19)17(12)21-3/h6-8,10H,4-5,9H2,1-3H3/b12-10+
BICHCSRJZMLBSN-ZRDIBKRKSA-N
CCCCOC(=O)\C=C1\N(OC)C(=O)C2=C(OC)C=CC=C12
C16H19NO5
null
null
butyl 2-[(1E)-2,4-dimethoxy-3-oxo-2,3-dihydro-1H-isoindol-1-ylidene]acetate
null
null
null
InChI=1S/C32H31N2.2C18H13N2.Ir/c1-4-31-19-9-10-20-32(31,5-2)29-27(22-14-7-6-8-15-22)33-30-24-17-11-13-21(3)26(24)23-16-12-18-25(31)28(23)34(29)30;2*1-13-10-11-18(19-12-13)20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)20;/h6-8,11-16,18H,4-5,9-10,19-20H2,1-3H3;2*2-8,10-12H,1H3;/q3*-1;+3/i3D3;;;
BICIDQSFUMZMFN-DXHMZEATSA-N
C1(C)=CC=C2[N]([Ir+3]34([C-]5=CC=C(C6=C5C5=[N]3C(C3=CC=CC=C3)=C3C7(CC)CCCCC7(CC)C7=C(C6=CC=C7)N53)C([2H])([2H])[2H])([C-]3=CC=CC5=C3N2C2=CC=CC=C52)[C-]2=CC=CC3=C2N(C2=CC=C(C)C=[N]42)C2=CC=CC=C32)=C1
C68H57IrN6
null
null
null
null
null
null
InChI=1S/C24H19F2N3O4S/c25-21-7-4-8-22(26)24(21)19(20(13-27)16-11-17(29(31)32)15-28-14-16)12-23(30)33-9-10-34-18-5-2-1-3-6-18/h1-8,11,14-15,19-20H,9-10,12H2/t19-,20+/m1/s1
BICJESQVFDPSBP-UXHICEINSA-N
FC1=CC=CC(F)=C1[C@H](CC(=O)OCCSC1=CC=CC=C1)[C@@H](C#N)C1=CN=CC(=C1)[N](=O)=O
C24H19F2N3O4S
null
null
2-(phenylsulfanyl)ethyl (3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-(5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C119H205N15O37/c1-79(2)17-16-18-83(9)89-23-24-90-88-22-21-86-75-87(29-35-118(86,11)91(88)30-36-119(89,90)12)171-107(146)77-95(110(122)147)128-103(140)34-44-158-52-60-166-68-71-169-63-55-161-47-39-125-101(138)32-42-156-50-58-164-66-69-167-61-53-159-45-37-123-100(137)31-41-155-49-57-163-65-70-168-62-54-160-46-38...
BICLPLBFNNVRSE-CCOIAJGVSA-N
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C[C@@H](C(=O)N)NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(...
C119H205N15O37
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)CC(C(=O)N)NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)C(CC5=CC=CC=C5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)CC(C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)N)O)C)C
(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(3S,4S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[[(2S)-1-amino-4-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-...
null
null
null
null
InChI=1S/C11H7BrClF2NO4/c1-20-11(19)7(18)3-6(17)8-5(13)2-4(10(14)15)9(12)16-8/h2,10H,3H2,1H3
BICRRBGZRWHSEX-UHFFFAOYSA-N
COC(=O)C(=O)CC(=O)C1=C(Cl)C=C(C(F)F)C(Br)=N1
C11H7BrClF2NO4
null
null
methyl 4-[6-bromo-3-chloro-5-(difluoromethyl)pyridin-2-yl]-2,4-dioxobutanoate
null
null
null
InChI=1S/C27H33N3O3S/c1-4-27(3)16-26(31)29(18-21-7-6-8-21)25-14-13-23(15-24(25)27)30(5-2)34(32,33)19-22-11-9-20(17-28)10-12-22/h9-15,21H,4-8,16,18-19H2,1-3H3
BIDATIALSLBCJH-UHFFFAOYSA-N
CCN(C1=CC=C2N(CC3CCC3)C(=O)CC(C)(CC)C2=C1)[S](=O)(=O)CC1=CC=C(C=C1)C#N
C27H33N3O3S
null
null
1-(4-cyanophenyl)-N-[1-(cyclobutylmethyl)-4-ethyl-4-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-N-ethylmethanesulfonamide
null
null
null
InChI=1S/C19H13ClF6N4O2/c1-27-13-8-15(31)30(10-2-3-12(21)11(7-10)19(24,25)26)29-16(13)17(32)9-4-5-28-14(6-9)18(20,22)23/h2-8,17,27,32H,1H3
BIDDFQKDAZJMOK-UHFFFAOYSA-N
CNC1=CC(=O)N(N=C1C(O)C1=CC=NC(=C1)C(F)(F)Cl)C1=CC(=C(F)C=C1)C(F)(F)F
C19H13ClF6N4O2
null
null
6-{[2-(chlorodifluoromethyl)pyridin-4-yl](hydroxy)methyl}-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(methylamino)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C15H11F9N2O4S/c1-6-3-9(16)8(4-10(6)31(28)5-14(19,20)21)13(25-7(2)27)26-30-12(18)11(17)29-15(22,23)24/h3-4H,5H2,1-2H3,(H,25,26,27)
BIDDVGYSYUCXSR-UHFFFAOYSA-N
CC(=O)NC(=NOC(F)=C(F)OC(F)(F)F)C1=CC(=C(C)C=C1F)[S](=O)CC(F)(F)F
C15H11F9N2O4S
null
null
N-[({[1,2-difluoro-2-(trifluoromethoxy)ethenyl]oxy}imino)[2-fluoro-4-methyl-5-(2,2,2-trifluoroethanesulfinyl)phenyl]methyl]acetamide
null
null
null
InChI=1S/C25H25FO5/c1-3-16-14(11-19(30-16)12-4-7-17(29-2)15(26)10-12)20-23(27)21-18-8-9-25(31-18,13-5-6-13)22(21)24(20)28/h4,7,10-11,13,18,21-22,28H,3,5-6,8-9H2,1-2H3
BIDFMWZFVMMPPX-UHFFFAOYSA-N
CCC1=C(C=C(O1)C1=CC(F)=C(OC)C=C1)C1=C(O)C2C(C3CCC2(O3)C2CC2)C1=O
C25H25FO5
null
null
7-cyclopropyl-4-[2-ethyl-5-(3-fluoro-4-methoxyphenyl)furan-3-yl]-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C22H21ClF2N2O3/c1-13-10-27-11-18(22(13)25)17(9-26)16(14-4-5-19(23)20(24)7-14)8-21(28)30-12-15-3-2-6-29-15/h4-5,7,10-11,15-17H,2-3,6,8,12H2,1H3/t15?,16-,17-/m0/s1
BIDIHLLLFGMQKX-BSOSBYQFSA-N
CC1=C(F)C(=CN=C1)[C@@H](C#N)[C@@H](CC(=O)OCC1CCCO1)C1=CC(F)=C(Cl)C=C1
C22H21ClF2N2O3
null
null
(oxolan-2-yl)methyl (3R,4S)-3-(4-chloro-3-fluorophenyl)-4-cyano-4-(4-fluoro-5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C22H21ClF2N2O3/c1-13-10-27-11-18(22(13)25)17(9-26)16(14-4-5-19(23)20(24)7-14)8-21(28)30-12-15-3-2-6-29-15/h4-5,7,10-11,15-17H,2-3,6,8,12H2,1H3/t15?,16-,17+/m1/s1
BIDIHLLLFGMQKX-FGJGXXMFSA-N
CC1=C(F)C(=CN=C1)[C@@H](C#N)[C@H](CC(=O)OCC1CCCO1)C1=CC(F)=C(Cl)C=C1
C22H21ClF2N2O3
null
null
(oxolan-2-yl)methyl (3S,4S)-3-(4-chloro-3-fluorophenyl)-4-cyano-4-(4-fluoro-5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C34H42O6/c1-5-25(3)9-7-23-37-29-15-11-27(12-16-29)33(35)39-31-19-21-32(22-20-31)40-34(36)28-13-17-30(18-14-28)38-24-8-10-26(4)6-2/h11-22,25-26H,5-10,23-24H2,1-4H3
BIDKEFHCZXQWAV-UHFFFAOYSA-N
CCC(C)CCCOC1=CC=C(C=C1)C(=O)OC1=CC=C(OC(=O)C2=CC=C(OCCCC(C)CC)C=C2)C=C1
C34H42O6
null
null
4-{4-[(4-methylhexyl)oxy]benzoyloxy}phenyl 4-[(4-methylhexyl)oxy]benzoate
null
null
null
InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26-,30+,39-/m1/s1
BIDNLKIUORFRQP-VBOUGRIUSA-N
CCC(=O)O[C@H](C(C)C)O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@@H]2C(=O)O)C3CCCCC3
C30H46NO7P
CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)O)C3CCCCC3
(2R,4S)-4-cyclohexyl-1-[2-[[(1S)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
(2R,4S)-4-cyclohexyl-1-{2-[(R)-[(1S)-2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl]acetyl}pyrrolidine-2-carboxylic acid
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060","CHEMONTID:0001189"],"alternativeParents":["CHEMONTID:0004322","CHEMONTID:0002416","CHEMONTID:0003023","CHEMONTID:0000346","CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0003015","CHEMONTID:0001238","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000...
null
null
InChI=1S/C24H26N6O/c1-15-21-20(29-30(15)2)12-11-19-22(21)26-14-27-23(19)25-13-16-7-9-17(10-8-16)24(31)28-18-5-3-4-6-18/h7-12,14,18H,3-6,13H2,1-2H3,(H,28,31)(H,25,26,27)
BIDRTJVDWVKIEN-UHFFFAOYSA-N
CC1=C2C(=NN1C)C=CC3=C2N=CN=C3NCC4=CC=C(C=C4)C(=O)NC5CCCC5
C24H26N6O
Cc1c2c(ccc3c(NCc4ccc(C(=O)NC5CCCC5)cc4)ncnc32)nn1C
N-cyclopentyl-4-[[(8,9-dimethylpyrazolo[3,4-h]quinazolin-4-yl)amino]methyl]benzamide
N-cyclopentyl-4-[({8,9-dimethyl-8H-pyrazolo[3,4-h]quinazolin-4-yl}amino)methyl]benzamide
null
null
null
InChI=1S/C17H13ClN2O2/c1-11-7-8-15-13(9-11)16(18)14(17(21)22-15)10-19-20-12-5-3-2-4-6-12/h2-10,20H,1H3/b19-10+
BIDYHCMKQVPNST-VXLYETTFSA-N
CC1=CC=C2OC(=O)C(\C=N\NC3=CC=CC=C3)=C(Cl)C2=C1
C17H13ClN2O2
null
null
4-chloro-6-methyl-3-[(1E)-(2-phenylhydrazin-1-ylidene)methyl]-2H-chromen-2-one
null
null
null
InChI=1S/C22H15F8N5O5S/c1-2-41(38,39)16-7-12(14-4-3-13(9-31-14)40-11-20(23,24)22(28,29)30)10-35(37)18(16)33-5-6-34-15(19(33)36)8-17(32-34)21(25,26)27/h3-10H,2,11H2,1H3
BIDYHXQYAVBEGA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N2C=CN3N=C(C=C3C2=O)C(F)(F)F)[N](=O)=CC(=C1)C1=CC=C(OCC(F)(F)C(F)(F)F)C=N1
C22H15F8N5O5S
null
null
5'-(ethanesulfonyl)-6'-[4-oxo-2-(trifluoromethyl)-4H,5H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(2,2,3,3,3-pentafluoropropoxy)-1'λ⁵-[2,3'-bipyridin]-1'-one
null
null
null
InChI=1S/C14H13N3O/c1-17(2)12-5-8-14(16-10-12)18-13-6-3-11(9-15)4-7-13/h3-8,10H,1-2H3
BIDYKXRYJHMHDQ-UHFFFAOYSA-N
CN(C)C1=CN=C(C=C1)OC2=CC=C(C=C2)C#N
C14H13N3O
CN(C)C1=CN=C(C=C1)OC2=CC=C(C=C2)C#N
4-[5-(dimethylamino)pyridin-2-yl]oxybenzonitrile
4-{[5-(dimethylamino)pyridin-2-yl]oxy}benzonitrile
null
null
null
InChI=1S/C76H56Cl12N12O12.Cu/c1-29(25-105-5)109-73(101)33-13-9-17-37(21-33)89-61-53(81)45-41(49(77)57(61)85)65-93-69(45)97-66-42-46(54(82)62(58(86)50(42)78)90-38-18-10-14-34(22-38)74(102)110-30(2)26-106-6)71(94-66)99-68-44-48(56(84)64(60(88)52(44)80)92-40-20-12-16-36(24-40)76(104)112-32(4)28-108-8)72(96-68)100-67-43-47...
BIDZUHPLWAVTEW-UHFFFAOYSA-N
COCC(C)OC(=O)C1=CC=CC(NC2=C(Cl)C(Cl)=C3C4=NC5=[N]6C(=NC7=C8C(=C9N=C%10C%11=C(Cl)C(NC%12=CC(=CC=C%12)C(=O)OC(C)COC)=C(Cl)C(Cl)=C%11C%11=[N]%10[Cu++]6([N-]4C(=N%11)C3=C2Cl)[N-]79)C(Cl)=C(Cl)C(NC2=CC(=CC=C2)C(=O)OC(C)COC)=C8Cl)C2=C(Cl)C(Cl)=C(NC3=CC(=CC=C3)C(=O)OC(C)COC)C(Cl)=C52)=C1
C76H56Cl12CuN12O12
null
null
null
null
null
null
InChI=1S/C11H12ClF2N3/c1-6(11(2,3)14)8-4-7(13)9-5-15-10(12)16-17(8)9/h4-6H,1-3H3
BIEILUMNMBBRGO-UHFFFAOYSA-N
CC(C1=CC(=C2N1N=C(N=C2)Cl)F)C(C)(C)F
C11H12ClF2N3
CC(C1=CC(=C2N1N=C(N=C2)Cl)F)C(C)(C)F
2-chloro-5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine
2-chloro-5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine
null
null
null
InChI=1S/C19H21NO2/c1-14-8-10-17(11-9-14)18(21)12-13-19(22)20-15(2)16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,20,22)/t15-/m0/s1
BIEJQHQTSUYQJG-HNNXBMFYSA-N
C[C@H](NC(=O)CCC(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1
C19H21NO2
CC(NC(=O)CCC(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1
4-(4-methylphenyl)-4-oxo-N-[(1S)-1-phenylethyl]butanamide
4-(4-methylphenyl)-4-oxo-N-[(1S)-1-phenylethyl]butanamide
{"alternativeParents":["CHEMONTID:0000350","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0001091","CHEMONTID:0001096","CHEMONTID:0001663","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004298","intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"]...
null
null
InChI=1S/C29H35FN6O4S/c1-41(39,40)36-18-3-6-26(33-29(38)32-24-11-13-25(14-12-24)35-17-4-15-31-35)27(36)28(37)34-16-2-5-22(20-34)19-21-7-9-23(30)10-8-21/h4,7-15,17,22,26-27H,2-3,5-6,16,18-20H2,1H3,(H2,32,33,38)
BIEJSPYOOZEICJ-UHFFFAOYSA-N
C[S](=O)(=O)N1CCCC(NC(=O)NC2=CC=C(C=C2)N2C=CC=N2)C1C(=O)N1CCCC(CC2=CC=C(F)C=C2)C1
C29H35FN6O4S
null
null
3-(2-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1-methanesulfonylpiperidin-3-yl)-1-[4-(1H-pyrazol-1-yl)phenyl]urea
null
null
null
InChI=1S/C18H18N4O3S2/c1-20-11-15(12-7-3-6-10-16(12)25-2)21(18(20)27)17(26)19-13-8-4-5-9-14(13)22(23)24/h3-10,15H,11H2,1-2H3,(H,19,26)
BIEPLJBLRGHBEH-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1CN(C)C(=S)N1C(=S)NC1=C(C=CC=C1)[N](=O)=O
C18H18N4O3S2
null
null
5-(2-methoxyphenyl)-3-methyl-N-(2-nitrophenyl)-2-sulfanylideneimidazolidine-1-carbothioamide
null
null
null
InChI=1S/C17H15ClF4N4OS/c18-10-1-2-11-12(13(10)19)16(17(20,21)22,5-3-9-4-6-28-7-9)8-24-15(25-11)26-14(23)27/h1-2,4,6-7H,3,5,8H2,(H4,23,24,25,26,27)/t16-/m0/s1
BIEROTNRWXVEOR-INIZCTEOSA-N
NC(=O)NC1=NC[C@@](CCC2=CSC=C2)(C2=C(F)C(Cl)=CC=C2N1)C(F)(F)F
C17H15ClF4N4OS
null
null
[(5R)-7-chloro-6-fluoro-5-[2-(thiophen-3-yl)ethyl]-5-(trifluoromethyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-yl]urea
null
null
null
InChI=1S/C20H21NO3.ClH/c1-12-5-6-15(13(2)9-12)20(22)19-16-11-18(24-4)17(23-3)10-14(16)7-8-21-19;/h5-6,9-11H,7-8H2,1-4H3;1H
BIERPYKYZVKNAY-UHFFFAOYSA-N
Cl.COC1=C(OC)C=C2C(CCN=C2C(=O)C2=C(C)C=C(C)C=C2)=C1
C20H22ClNO3
null
null
1-(2,4-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydroisoquinoline hydrochloride
null
null
null
InChI=1S/C20H13BrF4N6O3/c1-30-19(32)31(29-28-30)14-6-2-4-12(21)11(14)10-33-16-8-9-26-18(27-16)17-13(22)5-3-7-15(17)34-20(23,24)25/h2-9H,10H2,1H3
BIETUQXGOHRMKB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=NC=C2)C2=C(OC(F)(F)F)C=CC=C2F)C(Br)=CC=C1
C20H13BrF4N6O3
null
null
1-{3-bromo-2-[({2-[2-fluoro-6-(trifluoromethoxy)phenyl]pyrimidin-4-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H22/c1-3-5-21-19-13-9-17(10-14-19)7-8-18-11-15-20(16-12-18)22(21)6-4-2/h3-6,9-16H,7-8H2,1-2H3/b5-3-,6-4-,22-21-
BIEVSBRTSBWQKC-XAUPCTDISA-N
C\C=C/C1=C(\C=C/C)/C2=CC=C(CCC3=CC=C\1C=C3)C=C2
C22H22
CC=CC1=C(C=CC)C2=CC=C(CCC3=CC=C1C=C3)C=C2
null
(2Z)-2,3-bis[(1Z)-prop-1-en-1-yl]tricyclo[8.2.2.2⁴,⁷]hexadeca-1(12),2,4,6,10,13,15-heptaene
null
null
null
InChI=1S/C27H36ClN5OS/c1-4-6-8-9-10-11-17-33(16-7-5-2)22-13-15-23(25(19-22)29-20(3)34)31-32-27-30-24-14-12-21(28)18-26(24)35-27/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,29,34)
BIFCYDUJPGXVSG-UHFFFAOYSA-N
CCCCCCCCN(CCCC)C1=CC(NC(C)=O)=C(C=C1)N=NC1=NC2=CC=C(Cl)C=C2S1
C27H36ClN5OS
CCCCCCCCN(CCCC)C1=CC(NC(C)=O)=C(C=C1)N=NC1=NC2=CC=C(Cl)C=C2S1
null
N-{5-[butyl(octyl)amino]-2-[2-(6-chloro-1,3-benzothiazol-2-yl)diazen-1-yl]phenyl}acetamide
null
null
null
InChI=1S/C8H10Br4O2/c9-5(7(11)3-13)1-2-6(10)8(12)4-14/h13-14H,1-4H2
BIFGCFMBMLBERN-UHFFFAOYSA-N
OCC(Br)=C(Br)CCC(Br)=C(Br)CO
C8H10Br4O2
null
null
2,3,6,7-tetrabromoocta-2,6-diene-1,8-diol
null
null
null
InChI=1S/C20H17FN2O/c21-18-13-11-17(12-14-18)20(23-19(22)24,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H,(H3,22,23,24)
BIFHZCYINZLKBK-UHFFFAOYSA-N
NC(=O)NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C(F)C=C1
C20H17FN2O
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)F)NC(=O)N
[(4-fluorophenyl)-diphenylmethyl]urea
[(4-fluorophenyl)diphenylmethyl]urea
{"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000517","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004524","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
{"us":3,"wo":1}
null
InChI=1S/C14H18N2O2.C7H8O3S/c17-14(18-10-11-4-2-1-3-5-11)16-9-12-6-7-13(16)8-15-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,12-13,15H,6-10H2;2-5H,1H3,(H,8,9,10)
BIFJQOVLHMUPHW-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](O)(=O)=O.O=C(OCC1=CC=CC=C1)N1CC2CCC1CN2
C21H26N2O5S
null
null
4-methylbenzene-1-sulfonic acid; benzyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate
null
null
null
InChI=1S/C46H29NO2/c1-2-11-30(12-3-1)32-14-10-15-34(27-32)47(35-23-24-39-37-17-6-8-19-42(37)49-45(39)29-35)41-25-21-31-13-4-5-16-36(31)46(41)33-22-26-44-40(28-33)38-18-7-9-20-43(38)48-44/h1-29H
BIFMHSNYJWXAKR-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)C1=C(C=CC2=C1C=CC=C2)N(C1=CC=C2C(OC3=CC=CC=C23)=C1)C1=CC(=CC=C1)C1=CC=CC=C1
C46H29NO2
null
null
N-{[1,1'-biphenyl]-3-yl}-N-(1-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}naphthalen-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C13H14F3N3OS/c1-4-8(2)21-12(17-3)19-11(20)9-7-18-6-5-10(9)13(14,15)16/h4-8H,1H2,2-3H3,(H,17,19,20)
BIFQFBSTNXGWRV-UHFFFAOYSA-N
CN=C(NC(=O)C1=CN=CC=C1C(F)(F)F)SC(C)C=C
C13H14F3N3OS
null
null
N-[(but-3-en-2-ylsulfanyl)(methylimino)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C21H20F2N4O3/c1-10(2)19-13(8-15(23)21(28)29)18-16(6-11-9-24-26-20(11)25-18)27(19)12-4-5-14(22)17(7-12)30-3/h4-7,9-10,15H,8H2,1-3H3,(H,28,29)(H,24,25,26)/t15-/m1/s1
BIFQYMNZHHVRLM-OAHLLOKOSA-N
CC(C)C1=C(C2=C(N1C3=CC(=C(C=C3)F)OC)C=C4C=NNC4=N2)C[C@H](C(=O)O)F
C21H20F2N4O3
CC(C)C1=C(C2=C(N1C3=CC(=C(C=C3)F)OC)C=C4C=NNC4=N2)CC(C(=O)O)F
(2R)-2-fluoro-3-[10-(4-fluoro-3-methoxyphenyl)-11-propan-2-yl-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid
(2R)-2-fluoro-3-[10-(4-fluoro-3-methoxyphenyl)-11-(propan-2-yl)-2,4,5,10-tetraazatricyclo[7.3.0.0³,⁷]dodeca-1(9),3,5,7,11-pentaen-12-yl]propanoic acid
null
null
null
InChI=1S/C29H27N2.2C21H23N2.Ir/c1-5-29(6-2)26-24(19-13-8-7-9-14-19)30-27-22-16-11-10-15-20(22)21-17-12-18-23(28(29,3)4)25(21)31(26)27;2*1-16(2)19-11-8-12-20(17(3)4)21(19)23-14-13-22(15-23)18-9-6-5-7-10-18;/h7-15,17-18H,5-6H2,1-4H3;2*5-9,11-14,16-17H,1-4H3;/q-1;2*-3;+7
BIFUPXGFBMKJRS-UHFFFAOYSA-N
C1(N2[C--]3=[Ir+7]456([C-]7=CC=CC=C7N3C=C2)=[C--]2N(C3=CC=CC=[C-]43)C=CN2C2=C(C=CC=C2C(C)C)C(C)C)=C(C=CC=C1C(C)C)C(C)C.C12=C3C=CC=C1C1=C([C-]5=CC=C1)C1=[N]6C(=C(C(C3(C)C)(CC)CC)N21)C1=CC=CC=C1
C71H73IrN6
null
null
5',5''-bis[2,6-bis(propan-2-yl)phenyl]-13,13-diethyl-14,14-dimethyl-11-phenyl-10λ⁵-spiro[1,10λ⁵-diaza-9-iridahexacyclo[10.8.0.0²,¹⁰.0³,⁸.0⁴,¹⁹.0¹⁵,²⁰]icosane-9,7':2,7''-bis([2,5]diaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1'(12'),1''(12''),2(10),3,3',3'',5,6'(9),6''(9),7,8',8'',10',10'',11,15(20),16,18-octadecaene-9,9,...
null
null
null
InChI=1S/C17H19NO2S/c1-14(21-13-16-10-6-3-7-11-16)17(19)18-20-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,18,19)
BIFWELXLZIFJJZ-UHFFFAOYSA-N
CC(SCC1=CC=CC=C1)C(=O)NOCC1=CC=CC=C1
C17H19NO2S
null
null
N-(benzyloxy)-2-(benzylsulfanyl)propanamide
null
null
null
InChI=1S/C13H11BrN2O2/c1-9(17)15-10-5-7-11(8-6-10)18-13-4-2-3-12(14)16-13/h2-8H,1H3,(H,15,17)
BIFWPFVAUQTMBE-UHFFFAOYSA-N
CC(=O)NC1=CC=C(OC2=CC=CC(Br)=N2)C=C1
C13H11BrN2O2
CC(=O)NC1=CC=C(C=C1)OC2=NC(=CC=C2)Br
N-[4-(6-bromopyridin-2-yl)oxyphenyl]acetamide
N-{4-[(6-bromopyridin-2-yl)oxy]phenyl}acetamide
{"alternativeParents":["CHEMONTID:0001846","CHEMONTID:0004506","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004532","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"us":5}
null
InChI=1S/C20H15ClF3N3O3/c1-29-20-12(7-25)4-13(9-27-20)15(8-26)14(6-19(28)30-10-18(23)24)11-2-3-16(21)17(22)5-11/h2-5,9,14-15,18H,6,10H2,1H3/t14-,15+/m1/s1
BIFXGKIXMDNHHR-PVRQQBJHSA-N
COC1=NC=C(C=C1C#N)[C@H](C#N)[C@H](CC(=O)OCC(F)F)C1=CC(F)=C(Cl)C=C1
C20H15ClF3N3O3
null
null
2,2-difluoroethyl (3S,4R)-3-(4-chloro-3-fluorophenyl)-4-cyano-4-(5-cyano-6-methoxypyridin-3-yl)butanoate
null
null
null
InChI=1S/C20H14ClFN4O4/c1-2-6-30-19(27)8-13(20-15(21)4-3-5-16(20)22)14(9-23)12-7-18(26(28)29)17(10-24)25-11-12/h2-5,7,11,13-14H,1,6,8H2/t13-,14-/m0/s1
BIFXJAOGHCKJGB-ZCWZLOQUSA-N
FC1=CC=CC(Cl)=C1[C@@H](CC(=O)OCC=C)[C@@H](C#N)C1=CN=C(C#N)C(=C1)[N](=O)=O
C20H14ClFN4O4
null
null
prop-2-en-1-yl (3S,4R)-3-(2-chloro-6-fluorophenyl)-4-cyano-4-(6-cyano-5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C24H30ClN2O9P/c25-23-18-14-17(26-35-16-21(29)27-11-7-5-8-12-27)10-6-3-1-2-4-9-13-34-24(30)22(18)19(28)15-20(23)36-37(31,32)33/h2,4,6,10,15,28H,1,3,5,7-9,11-14,16H2,(H2,31,32,33)/b4-2+,10-6+,26-17+
BIGBDQRKBUFCJQ-IKYPLCSFSA-N
C1CCN(CC1)C(=O)CO/N=C\2/CC3=C(C(=CC(=C3Cl)OP(=O)(O)O)O)C(=O)OCC/C=C/CC/C=C2
C24H30ClN2O9P
C1CCN(CC1)C(=O)CON=C2CC3=C(C(=CC(=C3Cl)OP(=O)(O)O)O)C(=O)OCCC=CCCC=C2
[(6E,10E,12Z)-15-chloro-18-hydroxy-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl] dihydrogen phosphate
{[(11Z)-13-chloro-16-hydroxy-1-oxo-11-{[2-oxo-2-(piperidin-1-yl)ethoxy]imino}-3,4,7,8,11,12-hexahydro-1H-2-benzoxacyclotetradecin-14-yl]oxy}phosphonic acid
{"intermediateNodes":["CHEMONTID:0004616"],"alternativeParents":["CHEMONTID:0000335","CHEMONTID:0002320","CHEMONTID:0004646","CHEMONTID:0001030","CHEMONTID:0003889","CHEMONTID:0001664","CHEMONTID:0002452","CHEMONTID:0001010","CHEMONTID:0000347","CHEMONTID:0000050","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0004...
{"wo":1,"ep":1,"us":2}
null
InChI=1S/C57H85N13O13S2/c1-34(61-47(72)38(19-8-10-24-58)63-51(76)45-22-13-27-69(45)55(80)37(60)32-84)54(79)68-26-12-21-44(68)52(77)65-41(30-36-17-6-3-7-18-36)50(75)66-42(31-71)56(81)70-28-14-23-46(70)53(78)64-40(29-35-15-4-2-5-16-35)49(74)62-39(20-9-11-25-59)48(73)67-43(33-85)57(82)83/h2-7,15-18,34,37-46,71,84-85H,8-14...
BIGLMXYQXARWMT-NCYRLIBFSA-N
C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(O)=O
C57H85N13O13S2
null
null
(2R)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]hexanamido]-3-sulfanylpropa...
null
null
null
InChI=1S/C12H21NO3/c1-5-13(6-2)10(15)11(3)8-7-9(14)12(11,4)16/h16H,5-8H2,1-4H3/t11-,12-/m0/s1
BIGLQBRDDUCXQC-XXCBQWOASA-N
CCN(CC)C(=O)[C@]1(C)CCC(=O)[C@]1(C)O
C12H21NO3
CCN(CC)C(=O)C1(C)CCC(=O)C1(C)O
null
(1R,2R)-N,N-diethyl-2-hydroxy-1,2-dimethyl-3-oxocyclopentane-1-carboxamide
null
null
null
InChI=1S/C19H12ClN7/c20-17-4-3-13(9-24-17)11-27-7-1-2-15(19(27)26-12-21)14-8-16-18(25-10-14)23-6-5-22-16/h1-10H,11H2/b26-19+
BIGLZYMPDNHAML-LGUFXXKBSA-N
ClC1=NC=C(CN2C=CC=C(C3=CC4=C(N=CC=N4)N=C3)\C2=N/C#N)C=C1
C19H12ClN7
null
null
{[(2E)-1-[(6-chloropyridin-3-yl)methyl]-3-{pyrido[2,3-b]pyrazin-7-yl}-1,2-dihydropyridin-2-ylidene]amino}formonitrile
null
null
null
InChI=1S/C23H26ClN3O4/c1-29-15-31-21-12-16(17-13-25-27(14-17)23-4-2-3-11-30-23)5-6-19(21)18-7-8-22(24)26-20(18)9-10-28/h5-8,12-14,23,28H,2-4,9-11,15H2,1H3
BIGNBPIIEVQXFM-UHFFFAOYSA-N
COCOC1=C(C=CC(=C1)C2=CN(N=C2)C3CCCCO3)C4=C(N=C(C=C4)Cl)CCO
C23H26ClN3O4
COCOC1=C(C=CC(=C1)C2=CN(N=C2)C3CCCCO3)C4=C(N=C(C=C4)Cl)CCO
2-[6-chloro-3-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyridin-2-yl]ethanol
2-{6-chloro-3-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)-1H-pyrazol-4-yl]phenyl]pyridin-2-yl}ethan-1-ol
null
null
null
InChI=1S/C33H27NS/c1-3-7-29-25(5-1)26-11-9-23(17-30(26)33(29)21-13-19-14-22(33)16-20(19)15-21)34-24-10-12-28-27-6-2-4-8-31(27)35-32(28)18-24/h1-12,17-22,34H,13-16H2
BIGOBTMNBVUBHW-UHFFFAOYSA-N
C1C2CC3CC2CC1C31C2=CC=CC=C2C2=CC=C(NC3=CC=C4C(SC5=CC=CC=C45)=C3)C=C12
C33H27NS
C1C2CC3CC2CC1C31C2=CC=CC=C2C2=CC=C(NC3=CC=C4C(SC5=CC=CC=C45)=C3)C=C12
null
N-{spiro[fluorene-9,9'-tricyclo[3.3.1.0³,⁷]nonan]-2-yl}-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C3H7NO2.CH2O3/c4-2-1-3(5)6;2-1(3)4/h1-2,4H2,(H,5,6);(H2,2,3,4)
BIGSENNXRYQTQW-UHFFFAOYSA-N
C(CN)C(=O)O.C(=O)(O)O
C4H9NO5
C(CN)C(=O)O.C(=O)(O)O
3-aminopropanoic acid;carbonic acid
3-aminopropanoic acid; carbonic acid
null
null
null
InChI=1S/C20H25N5O2S/c1-13-11-24(9-10-25(13)19(26)27-20(2,3)4)18-16(21-12-28-18)17-22-14-7-5-6-8-15(14)23-17/h5-8,12-13H,9-11H2,1-4H3,(H,22,23)/t13-/m1/s1
BIGWKROPEKEJEZ-CYBMUJFWSA-N
C[C@@H]1CN(CCN1C(=O)OC(C)(C)C)C2=C(N=CS2)C3=NC4=CC=CC=C4N3
C20H25N5O2S
CC1CN(CCN1C(=O)OC(C)(C)C)C2=C(N=CS2)C3=NC4=CC=CC=C4N3
tert-butyl (2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate
tert-butyl (2R)-4-[4-(1H-1,3-benzodiazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate
{"alternativeParents":["CHEMONTID:0002410","CHEMONTID:0000294","CHEMONTID:0003901","CHEMONTID:0002636","CHEMONTID:0002448","CHEMONTID:0002329","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003359","...
{"cn":1,"jp":1,"us":2,"wo":1}
null
InChI=1S/C31H26N8O2/c1-19(35-30(40)27-28(32)36-38-16-8-15-33-29(27)38)25-17-22-10-7-9-21(13-14-23-18-34-37(3)20(23)2)26(22)31(41)39(25)24-11-5-4-6-12-24/h4-12,15-19H,1-3H3,(H2,32,36)(H,35,40)/t19-/m0/s1/i3D3,4D,5D,6D,7D,8D,9D,10D,11D,12D,15D,17D,19D
BIGXYNYNOFRHPM-HHQLMQEHSA-N
[2H]C1=CN2N=C(N)C(C(=O)N[C@@]([2H])(C)C3=C([2H])C4=C([2H])C([2H])=C([2H])C(C#CC5=C(C)N(N=C5)C([2H])([2H])[2H])=C4C(=O)N3C3=C([2H])C([2H])=C([2H])C([2H])=C3[2H])=C2N=C1[2H]
C31H26N8O2
[2H]C1=CN2N=C(N)C(C(=O)NC([2H])(C)C3=C([2H])C4=C([2H])C([2H])=C([2H])C(C#CC5=C(C)N(N=C5)C([2H])([2H])[2H])=C4C(=O)N3C3=C([2H])C([2H])=C([2H])C([2H])=C3[2H])=C2N=C1[2H]
null
2-amino-N-[(1S)-1-(8-{2-[1-(²H₃)methyl-5-methyl-1H-pyrazol-4-yl]ethynyl}-1-oxo-2-[(2,3,4,5,6-²H₅)phenyl]-1,2-dihydro(4,5,6,7-²H₄)isoquinolin-3-yl)(1-²H)ethyl](5,6-²H₂)pyrazolo[1,5-a]pyrimidine-3-carboxamide
null
null
null
InChI=1S/2C29H30N.C15H27O2.Ir/c2*1-19-16-20(2)18-22(17-19)28-27-9-8-25-23(21-10-13-29(3,4)14-11-21)6-5-7-24(25)26(27)12-15-30-28;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h2*5-9,12,15-17,21H,10-11,13-14H2,1-4H3;11H,7-10H2,1-6H3;/q3*-1;+3
BIGZYMSYHACFAQ-UHFFFAOYSA-N
CCC(C)(CC)C1=[O][Ir+3]234([O]=C([CH-]1)C(C)(CC)CC)[C-]1=C(C)C=C(C)C=C1C1=C5C=CC6=C(C=CC=C6C5=CC=[N]21)C1CCC(C)(C)CC1.CC1=CC(C)=[C-]3C(=C1)C1=C2C=CC3=C(C=CC=C3C2=CC=[N]41)C1CCC(C)(C)CC1
C73H87IrN2O2
null
null
null
null
null
null
InChI=1S/C24H20Cl2N4O2S2/c1-5-14-8-7-9-20(30-24(31)29(3)27-28-30)17(14)13-32-21-12-18(25)15(10-19(21)26)16-11-23(33-4)34-22(16)6-2/h1,7-12H,6,13H2,2-4H3
BIHBTUWQYZSYFI-UHFFFAOYSA-N
CCC1=C(C=C(SC)S1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1Cl
C24H20Cl2N4O2S2
null
null
1-[2-({2,5-dichloro-4-[2-ethyl-5-(methylsulfanyl)thiophen-3-yl]phenoxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H28N2O/c1-6-7-18-12-24-13-20(22-14-25-15-26-22)19(18)11-17-8-9-21(16(2)10-17)23(3,4)5/h8-10,12-15H,6-7,11H2,1-5H3
BIHCHRUKMRPRCN-UHFFFAOYSA-N
CCCC1=C(CC2=CC(C)=C(C=C2)C(C)(C)C)C(=CN=C1)C1=CN=CO1
C23H28N2O
null
null
4-[(4-tert-butyl-3-methylphenyl)methyl]-3-(1,3-oxazol-5-yl)-5-propylpyridine
null
null
null
InChI=1S/C25H29N7O2/c1-34-21-14-20-17(13-19(21)24(33)29-23-15-27-22-3-2-10-28-32(22)23)16-31(30-20)18-4-6-25(7-5-18)8-11-26-12-9-25/h2-3,10,13-16,18,26H,4-9,11-12H2,1H3,(H,29,33)
BIHMADHGCFPYRH-UHFFFAOYSA-N
COC1=CC2=NN(C=C2C=C1C(=O)NC1=CN=C2C=CC=NN12)C1CCC2(CCNCC2)CC1
C25H29N7O2
COC1=CC2=NN(C=C2C=C1C(=O)NC1=CN=C2C=CC=NN12)C1CCC2(CCNCC2)CC1
null
2-{3-azaspiro[5.5]undecan-9-yl}-N-{imidazo[1,2-b]pyridazin-3-yl}-6-methoxy-2H-indazole-5-carboxamide
null
null
null
InChI=1S/C23H32N4O7/c1-7-17-18(33-22(31)27(17)15-8-10-16(32-6)11-9-15)14-26(5)20(29)13-24-19(28)12-25-21(30)34-23(2,3)4/h7-11,17-18H,1,12-14H2,2-6H3,(H,24,28)(H,25,30)/t17-,18-/m0/s1
BIHNLYYZQPVFOG-ROUUACIJSA-N
COC1=CC=C(C=C1)N1[C@@H](C=C)[C@H](CN(C)C(=O)CNC(=O)CNC(=O)OC(C)(C)C)OC1=O
C23H32N4O7
null
null
tert-butyl N-({[({[(4S,5S)-4-ethenyl-3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}(methyl)carbamoyl)methyl]carbamoyl}methyl)carbamate
null
null
null
InChI=1S/C24H25BrClNO2/c1-24(15-14-21(28)16-6-3-2-4-7-16)22-19(25)8-5-9-20(22)27(23(24)29)18-12-10-17(26)11-13-18/h2-4,6-7,10-13,19-20,22H,5,8-9,14-15H2,1H3
BIHNTWXTLWPHNZ-UHFFFAOYSA-N
CC1(CCC(=O)C2=CC=CC=C2)C2C(CCCC2Br)N(C1=O)C1=CC=C(Cl)C=C1
C24H25BrClNO2
null
null
4-bromo-1-(4-chlorophenyl)-3-methyl-3-(3-oxo-3-phenylpropyl)-octahydro-1H-indol-2-one
null
null
null
InChI=1S/C23H22O6S3/c24-21(28-11-19-9-26-19)17-5-1-15(2-6-17)13-31-23(30)32-14-16-3-7-18(8-4-16)22(25)29-12-20-10-27-20/h1-8,19-20H,9-14H2
BIHSXNDUWWLREI-UHFFFAOYSA-N
O=C(OCC1CO1)C1=CC=C(CSC(=S)SCC2=CC=C(C=C2)C(=O)OCC2CO2)C=C1
C23H22O6S3
null
null
(oxiran-2-yl)methyl 4-{[({[(4-{[(oxiran-2-yl)methoxy]carbonyl}phenyl)methyl]sulfanyl}methanethioyl)sulfanyl]methyl}benzoate
null
null
null
InChI=1S/C32H46N4O6S/c1-2-3-4-5-6-7-8-9-10-11-12-16-20-41-32(38)42-29(30(37)43-28-17-14-13-15-18-28)36-26-40-25-35(31(36)34-24-33)22-27-19-21-39-23-27/h3-4,13-15,17-18,27,29H,2,5-12,16,19-23,25-26H2,1H3/b4-3+,34-31+
BIHWMJBTXAXZDV-RHZVVBGBSA-N
CC\C=C\CCCCCCCCCCOC(=O)OC(N1COCN(CC2CCOC2)\C1=N/C#N)C(=O)SC1=CC=CC=C1
C32H46N4O6S
null
null
{[(4E)-3-[2-oxo-2-(phenylsulfanyl)-1-({[(11E)-tetradec-11-en-1-yloxy]carbonyl}oxy)ethyl]-5-[(oxolan-3-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]amino}formonitrile
null
null
null
InChI=1S/C37H54ClN7O5/c1-37(2,3)43-35(48)29-18-24-13-9-10-14-25(24)20-45(29)21-30(46)27(17-23-11-7-6-8-12-23)41-36(49)31(26-15-16-50-22-26)42-34(47)28-19-39-33(44(4)5)32(38)40-28/h6-8,11-12,19,24-27,29-31,46H,9-10,13-18,20-22H2,1-5H3,(H,41,49)(H,42,47)(H,43,48)/t24-,25+,26-,27-,29-,30+,31-/m0/s1
BIHYGUVPMSZAHD-ULAXQUARSA-N
[H][C@@]1(CCOC1)[C@H](NC(=O)C1=NC(Cl)=C(N=C1)N(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@H]1C(=O)NC(C)(C)C
C37H54ClN7O5
CN(C)c1ncc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@H]2CCOC2)nc1Cl
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-[[6-chloro-5-(dimethylamino)pyrazine-2-carbonyl]amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-{[6-chloro-5-(dimethylamino)pyrazin-2-yl]formamido}-2-[(3R)-oxolan-3-yl]acetamido]-2-hydroxy-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0000014","CHEMONTID:0000188","CHEMONTID:0002085","CHEMONTID:0002312","CHEMONTID:0004817","CHEMONTID:0003901","CHEMONTID:0001694","CHEMONTID:0003899","CHEMONTID:0001030","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002648","CHEMONTID:0002239","CHEMONTID:000189...
null
null
InChI=1S/C18H24F3N5O3/c1-17(2,3)28-15(27)13-9-12(23-25(13)4)10-26-7-5-11(6-8-26)14-22-16(29-24-14)18(19,20)21/h9,11H,5-8,10H2,1-4H3
BIHYKCFCPUUTLH-UHFFFAOYSA-N
CN1N=C(CN2CCC(CC2)C2=NOC(=N2)C(F)(F)F)C=C1C(=O)OC(C)(C)C
C18H24F3N5O3
null
null
tert-butyl 1-methyl-3-({4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl}methyl)-1H-pyrazole-5-carboxylate
null
null
null
InChI=1S/C30H51NO4/c1-11-22(2)20-23(3)14-12-13-15-27(32)26(31(10)28(33)35-30(7,8)9)21-24-16-18-25(19-17-24)34-29(4,5)6/h12,14,16-19,22-23,26-27,32H,11,13,15,20-21H2,1-10H3/b14-12+/t22-,23-,26+,27+/m1/s1
BIHZVVVEOMQQHM-JOGNFFCISA-N
CC[C@@H](C)C[C@H](C)\C=C\CC[C@H](O)[C@H](CC1=CC=C(OC(C)(C)C)C=C1)N(C)C(=O)OC(C)(C)C
C30H51NO4
null
null
tert-butyl N-[(2S,3S,6E,8S,10R)-1-[4-(tert-butoxy)phenyl]-3-hydroxy-8,10-dimethyldodec-6-en-2-yl]-N-methylcarbamate
null
null
null
InChI=1S/C25H25ClF2N2O4/c1-8-13-12-25(6,7)19-15(10-14(27)11-16(19)28)17(13)18-20(33-23(32)34-24(3,4)5)21(26)29-30(9-2)22(18)31/h1,10-11H,9,12H2,2-7H3
BIIFLQCIEDXNST-UHFFFAOYSA-N
CCN1N=C(Cl)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(CC(C)(C)C2=C(F)C=C(F)C=C12)C#C
C25H25ClF2N2O4
null
null
tert-butyl 3-chloro-1-ethyl-5-(2-ethynyl-5,7-difluoro-4,4-dimethyl-3,4-dihydronaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C26H32N6O2S/c1-8-19-14-25(20(9-2)13-23(19)31-18(5)16(3)17(4)27-31)35-15-21-22(11-10-12-24(21)34-7)32-26(33)30(6)28-29-32/h10-14H,8-9,15H2,1-7H3
BIIIBALUYQBLAI-UHFFFAOYSA-N
CCC1=CC(N2N=C(C)C(C)=C2C)=C(CC)C=C1SCC1=C(C=CC=C1OC)N1N=NN(C)C1=O
C26H32N6O2S
null
null
1-[2-({[2,5-diethyl-4-(3,4,5-trimethyl-1H-pyrazol-1-yl)phenyl]sulfanyl}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H17BrF3N5O4S/c1-4-33(32)17-15(25-18-24-8-12(9-26(17)18)19(21,22)23)27(10(2)3)16(29)11-5-6-14(28(30)31)13(20)7-11/h5-10H,4H2,1-3H3
BIIITPXMTUDHBS-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2N=CC(=CN12)C(F)(F)F)N(C(C)C)C(=O)C1=CC(Br)=C(C=C1)[N](=O)=O
C19H17BrF3N5O4S
null
null
3-bromo-N-[3-(ethanesulfinyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-4-nitro-N-(propan-2-yl)benzamide
null
null
null
InChI=1S/C15H16Cl4N2S/c1-7(2)15(3,4)6-8-11(14(19)21-20-13(8)18)12-9(16)5-10(17)22-12/h5,7H,6H2,1-4H3
BIIJNLDBJPVXLP-UHFFFAOYSA-N
CC(C)C(C)(C)CC1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=C(Cl)S1
C15H16Cl4N2S
null
null
3,6-dichloro-4-(3,5-dichlorothiophen-2-yl)-5-(2,2,3-trimethylbutyl)pyridazine
null
null
null
InChI=1S/C25H22N3.2C11H8N3.Ir/c1-16-11-13-20-24(26-16)19-9-5-6-10-22(19)28-23-15-18(17-7-3-2-4-8-17)12-14-21(23)27-25(20)28;2*1-9-7-13-14(8-9)11-4-2-10(6-12)3-5-11;/h5-6,9-12,14-15,17H,2-4,7-8H2,1H3;2*2-4,7-8H,1H3;/q3*-1;+3
BIITWRBNPHMWMO-UHFFFAOYSA-N
CC1=CN2C3=CC=C(C=[C-]3[Ir+3]34([C-]5=CC(=CC=C5N5C=C(C)C=[N]35)C#N)([C-]3=CC(C)=NC5=C3C3=[N]4C4=CC=C(C=C4N3C3=CC=CC=C53)C3CCCCC3)[N]2=C1)C#N
C47H38IrN9
null
null
null
null
null
null
InChI=1S/C41H49F3O14/c42-41(43,44)32-1-2-36-35(23-32)39(47)58-40(36,33-19-28-24-54-15-11-50-7-3-48-4-8-51-12-16-55-25-29(20-33)37(28)45)34-21-30-26-56-17-13-52-9-5-49-6-10-53-14-18-57-27-31(22-34)38(30)46/h1-2,19-23,45-46H,3-18,24-27H2
BIIXLGRQDZVUJP-UHFFFAOYSA-N
OC1=C2COCCOCCOCCOCCOCC1=CC(=C2)C1(OC(=O)C2=CC(=CC=C12)C(F)(F)F)C1=CC2=C(O)C(COCCOCCOCCOCCOC2)=C1
C41H49F3O14
C1COCCOCC2=CC(=CC(=C2O)COCCOCCO1)C3(C4=C(C=C(C=C4)C(F)(F)F)C(=O)O3)C5=CC6=C(C(=C5)COCCOCCOCCOCCOC6)O
3,3-bis(21-hydroxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-19-yl)-6-(trifluoromethyl)-2-benzofuran-1-one
3,3-bis({21-hydroxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-19-yl})-6-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001873","CHEMONTID:0000134","CHEMONTID:0000050","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Benzofuranone","Isobenzofuranone","Phthalide","Isocoumar...
null
null
InChI=1S/C21H23NOSi/c1-6-16-11-12-19(21(13-16)24(3,4)5)23-20-14-17-9-7-8-10-18(17)22-15(20)2/h6-14H,1H2,2-5H3
BIJHLVSBSSYUSR-UHFFFAOYSA-N
CC1=NC2=C(C=CC=C2)C=C1OC1=C(C=C(C=C)C=C1)[Si](C)(C)C
C21H23NOSi
null
null
3-[4-ethenyl-2-(trimethylsilyl)phenoxy]-2-methylquinoline
null
null
null
InChI=1S/C28H28N6O2/c29-22-7-4-8-24(19-22)32-28-30-14-13-25(33-28)20-9-11-23(12-10-20)31-27(35)26(21-5-2-1-3-6-21)34-15-17-36-18-16-34/h1-14,19,26H,15-18,29H2,(H,31,35)(H,30,32,33)/t26-/m1/s1
BIJLEJFYLRTJGS-AREMUKBSSA-N
C1COCCN1[C@H](C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)C4=NC(=NC=C4)NC5=CC=CC(=C5)N
C28H28N6O2
C1COCCN1C(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)C4=NC(=NC=C4)NC5=CC=CC(=C5)N
(2R)-N-[4-[2-(3-aminoanilino)pyrimidin-4-yl]phenyl]-2-morpholin-4-yl-2-phenylacetamide
(2R)-N-(4-{2-[(3-aminophenyl)amino]pyrimidin-4-yl}phenyl)-2-(morpholin-4-yl)-2-phenylacetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0002363","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0000284","CHEMONTID:0001262","CHEMONTID:0003899","CHEMONTID:0000392","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:000...
{"us":1}
null
InChI=1S/C10H11NO2.ClH/c1-3-9-10(12)8-5-13-6(2)7(8)4-11-9;/h3-4,6,12H,1,5H2,2H3;1H
BIJLXIDFLGVGJR-UHFFFAOYSA-N
Cl.CC1OCC2=C(O)C(C=C)=NC=C12
C10H12ClNO2
null
null
6-ethenyl-3-methyl-1H,3H-furo[3,4-c]pyridin-7-ol hydrochloride
null
null
null
InChI=1S/C17H14ClFN4O3S3/c18-12-10-13(19)14(20-15(12)26-11-4-2-1-3-5-11)23-16(27)21-6-8-29(24,25)9-7-22(21)17(23)28/h1-5,10H,6-9H2
BIJNIZQCKZZCEM-UHFFFAOYSA-N
FC1=C(N=C(OC2=CC=CC=C2)C(Cl)=C1)N1C(=S)N2CC[S](=O)(=O)CCN2C1=S
C17H14ClFN4O3S3
FC1=C(N=C(OC2=CC=CC=C2)C(Cl)=C1)N1C(=S)N2CCS(=O)(=O)CCN2C1=S
null
2-(5-chloro-3-fluoro-6-phenoxypyridin-2-yl)-1,3-disulfanylidene-hexahydro-1H-7λ⁶-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-7,7-dione
null
null
null
InChI=1S/C22H28N4O/c1-4-14-25(19-12-9-13-23-15-19)22(27)20-16-24-26(17(20)3)21(5-2)18-10-7-6-8-11-18/h1,9,12-13,15-16,18,21H,5-8,10-11,14H2,2-3H3
BIJOHOSJLYOVMU-UHFFFAOYSA-N
CCC(C1CCCCC1)N1N=CC(C(=O)N(CC#C)C2=CN=CC=C2)=C1C
C22H28N4O
CCC(C1CCCCC1)N1N=CC(C(=O)N(CC#C)C2=CN=CC=C2)=C1C
null
1-(1-cyclohexylpropyl)-5-methyl-N-(prop-2-yn-1-yl)-N-(pyridin-3-yl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C18H18FN5OS/c1-23-8-11-4-10(5-13(19)17(11)21-23)16-6-12-9-24(22-18(12)26-16)14-2-3-20-7-15(14)25/h4-6,8-9,14-15,20,25H,2-3,7H2,1H3/t14-,15+/m0/s1
BIJUJROQYVTWTD-LSDHHAIUSA-N
CN1C=C2C=C(C=C(C2=N1)F)C3=CC4=CN(N=C4S3)[C@H]5CCNC[C@H]5O
C18H18FN5OS
CN1C=C2C=C(C=C(C2=N1)F)C3=CC4=CN(N=C4S3)C5CCNCC5O
(3R,4S)-4-[5-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-c]pyrazol-2-yl]piperidin-3-ol
(3R,4S)-4-[5-(7-fluoro-2-methyl-2H-indazol-5-yl)-2H-thieno[2,3-c]pyrazol-2-yl]piperidin-3-ol
null
null
null
InChI=1S/C13H22/c1-9-6-5-7-13(3,4)12(9)11-8-10(11)2/h10-11H,5-8H2,1-4H3
BIJUQTKPTMHITN-UHFFFAOYSA-N
CC1CC1C1=C(C)CCCC1(C)C
C13H22
CC1CC1C2=C(CCCC2(C)C)C
1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene
1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohex-1-ene
{"alternativeparents":["CHEMONTID:0000017","CHEMONTID:0004476"],"class":"CHEMONTID:0004475","directparent":"CHEMONTID:0004622","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0004622","substituents":["Branched unsaturated hydrocarbon",...
null
null
InChI=1S/C24H21F9N4O3/c1-35-9-14(20(34-35)24(31,32)33)21(38)37(13-4-5-13)8-12-6-17(19(40-3)18(7-12)39-2)36-10-15(22(25,26)27)16(11-36)23(28,29)30/h6-7,9-11,13H,4-5,8H2,1-3H3
BIJZQXZXDUGMMN-UHFFFAOYSA-N
COC1=CC(CN(C2CC2)C(=O)C2=CN(C)N=C2C(F)(F)F)=CC(N2C=C(C(=C2)C(F)(F)F)C(F)(F)F)=C1OC
C24H21F9N4O3
null
null
N-({3-[3,4-bis(trifluoromethyl)-1H-pyrrol-1-yl]-4,5-dimethoxyphenyl}methyl)-N-cyclopropyl-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C40H46N4O6S/c1-43(31-15-19-33(49-3)20-16-31)39(47)35(27-29-11-7-5-8-12-29)41-37(45)23-25-51-26-24-38(46)42-36(28-30-13-9-6-10-14-30)40(48)44(2)32-17-21-34(50-4)22-18-32/h5-22,35-36H,23-28H2,1-4H3,(H,41,45)(H,42,46)/t35-,36-/m0/s1
BIKFREWFDRFMFO-ZPGRZCPFSA-N
CN(C1=CC=C(C=C1)OC)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)CCSCCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N(C)C4=CC=C(C=C4)OC
C40H46N4O6S
CN(C1=CC=C(C=C1)OC)C(=O)C(CC2=CC=CC=C2)NC(=O)CCSCCC(=O)NC(CC3=CC=CC=C3)C(=O)N(C)C4=CC=C(C=C4)OC
(2S)-2-[3-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]sulfanylpropanoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
(2S)-N-(4-methoxyphenyl)-2-{3-[(2-{[(1S)-1-[(4-methoxyphenyl)(methyl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl)sulfanyl]propanamido}-N-methyl-3-phenylpropanamide
null
null
null
InChI=1S/C17H25N5S/c1-11-10-20-15-14(19-8-7-18)21-13-9-12(5-6-17(2,3)4)23-16(13)22(11)15/h9-10H,5-8,18H2,1-4H3,(H,19,21)
BIKFUYPEFPFSRC-UHFFFAOYSA-N
CC1=CN=C2N1C3=C(C=C(S3)CCC(C)(C)C)N=C2NCCN
C17H25N5S
CC1=CN=C2N1C3=C(C=C(S3)CCC(C)(C)C)N=C2NCCN
N'-[4-(3,3-dimethylbutyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine
N1-[4-(3,3-dimethylbutyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0²,⁶]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003482","CHEMONTID:0001694","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0004150"],"substituents":["Imidazopyrazine","2,3,5-trisubstituted thiophene","Aminopyrazine","N-substituted imidazole","Pyr...
{"ep":1}
null
InChI=1S/C16H25N5S/c17-8-3-4-9-18-16-19-13-7-12-22-14(13)15(20-16)21-10-5-1-2-6-11-21/h7,12H,1-6,8-11,17H2,(H,18,19,20)
BIKHNNKCWPPKLR-UHFFFAOYSA-N
C1CCCN(CC1)C2=NC(=NC3=C2SC=C3)NCCCCN
C16H25N5S
C1CCCN(CC1)C2=NC(=NC3=C2SC=C3)NCCCCN
N'-[4-(azepan-1-yl)thieno[3,2-d]pyrimidin-2-yl]butane-1,4-diamine
N1-[4-(azepan-1-yl)thieno[3,2-d]pyrimidin-2-yl]butane-1,4-diamine
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000307","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002020","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ep":1,"jp":1,"us":5}
null
InChI=1S/C21H22N4O2/c26-25(27)19-8-5-17(6-9-19)11-12-23-13-15-24(16-14-23)21-10-7-18-3-1-2-4-20(18)22-21/h1-10H,11-16H2
BIKKCKQPEVYTBM-UHFFFAOYSA-N
C1CN(CCN1CCC2=CC=C(C=C2)[N+](=O)[O-])C3=NC4=CC=CC=C4C=C3
C21H22N4O2
C1CN(CCN1CCC2=CC=C(C=C2)[N+](=O)[O-])C3=NC4=CC=CC=C4C=C3
2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]quinoline
2-{4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl}quinoline
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0000053","CHEMONTID:0000186","CHEMONTID:0000036","CHEMONTID:0003901","CHEMONTID:0004612","CHEMONTID:0000283","CHEMONTID:0003899","CHEMONTID:0003357","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:000363...
{"gb":1,"us":1}
null
InChI=1S/C15H12ClN3S/c1-11-9-17-10-14(19-8-2-7-18-19)15(11)20-13-5-3-12(16)4-6-13/h2-10H,1H3
BIKKFMSYXUJGFE-UHFFFAOYSA-N
CC1=C(SC2=CC=C(Cl)C=C2)C(=CN=C1)N1C=CC=N1
C15H12ClN3S
null
null
4-[(4-chlorophenyl)sulfanyl]-3-methyl-5-(1H-pyrazol-1-yl)pyridine
null
null
null
InChI=1S/C20H40N2.2Cl.Fe/c1-9-19(10-2,11-3)17(7)21-15-16-22-18(8)20(12-4,13-5)14-6;;;/h15-18H,9-14H2,1-8H3;;;/q;2*-1;+2/t17-,18-;;;/m0.../s1
BIKOXNDNSNAGBL-NCXIRTITSA-N
CCC(CC)(CC)[C@H](C)[N]1=CC=[N]([C@@H](C)C(CC)(CC)CC)[Fe++]1([Cl-])[Cl-]
C20H40Cl2FeN2
null
null
null
null
null
null
InChI=1S/C20H33N3O12/c1-8(17(29)23-11(19(31)32)5-6-13(26)27)21-18(30)9(2)34-16-14(22-10(3)25)20(33-4)35-12(7-24)15(16)28/h8-9,11-12,14-16,20,24,28H,5-7H2,1-4H3,(H,21,30)(H,22,25)(H,23,29)(H,26,27)(H,31,32)
BIKQFKLJXJNHSA-UHFFFAOYSA-N
COC1OC(CO)C(O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(O)=O)C1NC(C)=O
C20H33N3O12
null
null
2-[2-(2-{[3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-4-yl]oxy}propanamido)propanamido]pentanedioic acid
{"alternativeParents":["CHEMONTID:0003918","CHEMONTID:0004323","CHEMONTID:0002276","CHEMONTID:0002402","CHEMONTID:0002207","CHEMONTID:0001989","CHEMONTID:0000341","CHEMONTID:0000346","CHEMONTID:0001540","CHEMONTID:0002012","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0002484","CHEMONTID:0003633","CHEMONTID:000165...
null
null
InChI=1S/C45H65N11O17/c1-4-22(2)36(55-39(66)29(12-14-35(62)63)51-40(67)32(20-58)54-42(69)33-6-5-15-56(33)44(71)27(46)17-25-18-47-21-48-25)43(70)49-23(3)37(64)50-28(11-13-34(60)61)38(65)53-31(19-57)41(68)52-30(45(72)73)16-24-7-9-26(59)10-8-24/h7-10,18,21-23,27-33,36,57-59H,4-6,11-17,19-20,46H2,1-3H3,(H,47,48)(H,49,70)(H...
BIKRBZPBPGIBFE-BLNYOMFKSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C45H65N11O17
null
null
(4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C16H18F2N2O2/c1-3-8-22-16(10-4-5-10)9-20(2)15(21)19-12-7-6-11(17)14(18)13(12)16/h3,6-7,10H,1,4-5,8-9H2,2H3,(H,19,21)/t16-/m1/s1
BILCVJNBHYOBJE-MRXNPFEDSA-N
CN1C[C@@](OCC=C)(C2CC2)C2=C(F)C(F)=CC=C2NC1=O
C16H18F2N2O2
null
null
(5R)-5-cyclopropyl-6,7-difluoro-3-methyl-5-(prop-2-en-1-yloxy)-2,3,4,5-tetrahydro-1H-1,3-benzodiazepin-2-one
null
null
null
InChI=1S/C30H45P.C9H18NO.Cl.Pd/c1-19-2-21-3-20(1)11-28(10-19,12-21)31(29-13-22-4-23(14-29)6-24(5-22)15-29)30-16-25-7-26(17-30)9-27(8-25)18-30;1-8(2)6-5-7-9(3,4)10(8)11;;/h19-27H,1-18H2;5-7H2,1-4H3;;/q;2*-1;+2
BILJJQGGCXCQTR-UHFFFAOYSA-N
CC1(C)CCCC(C)(C)[N]11[O-][Pd++]1([Cl-])[P](C12CC3CC(CC(C3)C1)C2)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 |(5.92,5.62,;5.39,4.17,;4.05,4.95,;6.91,3.91,;7.44,2.46,;6.45,1.27,;4.93,1.54,;3.41,1.27,;4.93,,;4.4,2.99,;2.95,2.46,;3.22,3.98,;1.77,4.51,;5.53,7.99,;6.3,9.33,;7.84,9.25,;8.54,10.45,;10,11.31,;8.46,11.39,;7.62,12...
C39H63ClNOPPd
null
null
null
null
null
null
InChI=1S/C33H38N8O3/c1-23(42)10-11-30(43)41-19-18-40(20-25(41)12-14-34)32-27-13-17-39(29-9-3-6-24-7-4-15-35-31(24)29)21-28(27)36-33(37-32)44-22-26-8-5-16-38(26)2/h3-4,6-7,9-11,15,25-26H,5,8,12-13,16-22H2,1-2H3/b11-10+/t25-,26-/m0/s1
BILLQNGCYXFWRY-AZXRPADOSA-N
CN1CCC[C@H]1COC1=NC(N2CCN([C@@H](CC#N)C2)C(=O)\C=C\C(C)=O)=C2CCN(CC2=N1)C1=CC=CC2=C1N=CC=C2
C33H38N8O3
null
null
2-[(2S)-4-(2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(quinolin-8-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)-1-[(2E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile
null
null
null
InChI=1S/C39H52O21/c1-18-27(53-20(3)40)30(55-22(5)42)33(57-24(7)44)36(51-18)59-34-31(56-23(6)43)28(54-21(4)41)19(2)52-37(34)58-29-26(50-17-25-14-12-11-13-15-25)16-39(49-10,38(46)48-9)60-32(29)35(45)47-8/h11-15,18-19,26-34,36-37H,16-17H2,1-10H3/t18-,19-,26+,27+,28-,29+,30+,31+,32-,33+,34+,36-,37-,39+/m0/s1
BILPZKVITSNDHK-FELQFKFGSA-N
COC(=O)[C@H]1O[C@@](C[C@@H](OCC2=CC=CC=C2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)(OC)C(=O)OC
C39H52O21
COC(=O)C1OC(CC(OCC2=CC=CC=C2)C1OC1OC(C)C(OC(C)=O)C(OC(C)=O)C1OC1OC(C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)(OC)C(=O)OC
null
2,6-dimethyl (2R,4R,5R,6S)-4-(benzyloxy)-5-{[(2S,3R,4R,5S,6S)-4,5-bis(acetyloxy)-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-methoxyoxane-2,6-dicarboxylate
null
null
null
InChI=1S/C25H26N2O4S/c28-20-12-21(16-2-1-15(20)11-16)31-24(30)19-13-26-22(17-5-10-32-14-17)27(23(19)29)18-3-6-25(7-4-18)8-9-25/h5,10,12-16,18H,1-4,6-9,11H2
BILRBANCFBZTBL-UHFFFAOYSA-N
O=C(OC1=CC(=O)C2CCC1C2)C1=CN=C(N(C2CCC3(CC3)CC2)C1=O)C1=CSC=C1
C25H26N2O4S
null
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 6-oxo-1-{spiro[2.5]octan-6-yl}-2-(thiophen-3-yl)-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C28H32N4O7/c1-5-38-12-10-24(33)39-26-23-16-30(27(34)19-7-6-11-29-14-19)22(17(2)3)15-31(23)28(35)25(26)21-13-20(32(36)37)9-8-18(21)4/h6-9,11,13-14,17,22-23H,5,10,12,15-16H2,1-4H3
BILSDBLRVRQICN-UHFFFAOYSA-N
CCOCCC(=O)OC1=C(C(=O)N2CC(C(C)C)N(CC12)C(=O)C1=CN=CC=C1)C1=CC(=CC=C1C)[N](=O)=O
C28H32N4O7
null
null
7-(2-methyl-5-nitrophenyl)-6-oxo-3-(propan-2-yl)-2-(pyridine-3-carbonyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl 3-ethoxypropanoate
null
null
null
InChI=1S/C25H22ClN3O4S/c26-14-7-13-8-20(23-17-11-27-4-2-18(17)29-33-23)32-22(13)16(9-14)15-1-5-28-19-10-21(34-24(15)19)25(30)3-6-31-12-25/h1,5,7,9-10,20,27,30H,2-4,6,8,11-12H2/t20-,25-/m1/s1
BILWCZQXYOECNP-CJFMBICVSA-N
C1CNCC2=C(ON=C21)[C@H]3CC4=C(O3)C(=CC(=C4)Cl)C5=C6C(=NC=C5)C=C(S6)[C@]7(CCOC7)O
C25H22ClN3O4S
C1CNCC2=C(ON=C21)C3CC4=C(O3)C(=CC(=C4)Cl)C5=C6C(=NC=C5)C=C(S6)C7(CCOC7)O
(3R)-3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxolan-3-ol
(3R)-3-{7-[(2R)-5-chloro-2-{4H,5H,6H,7H-[1,2]oxazolo[4,3-c]pyridin-3-yl}-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}oxolan-3-ol
null
null
null
InChI=1S/C22H24O4/c1-2-26-21(25)18-17(23)10-12-22-11-6-9-15(22)13-16(19(18)22)20(24)14-7-4-3-5-8-14/h3-5,7-8,10,12,15-16,19,23H,2,6,9,11,13H2,1H3/t15-,16+,19+,22+/m0/s1
BILWFMDCWBGVIQ-XKIVJUNCSA-N
[H][C@@]12CCC[C@@]11C=CC(O)=C(C(=O)OCC)[C@@]1([H])[C@@H](C2)C(=O)C1=CC=CC=C1
C22H24O4
[H]C12CCCC11C=CC(O)=C(C(=O)OCC)C1([H])C(C2)C(=O)C1=CC=CC=C1
null
ethyl (3aS,5R,5aS,9aS)-5-benzoyl-7-hydroxy-1H,2H,3H,3aH,4H,5H,5aH-cyclopenta[d]indene-6-carboxylate
null
null
null
InChI=1S/C27H51BNO2.BrH/c1-4-29(5-2,6-3)25-19-17-15-13-11-9-7-8-10-12-14-16-18-20-26-21-23-27(24-22-26)28(30)31;/h21-24,30-31H,4-20,25H2,1-3H3;1H/q+1;/p-1
BILXYTJOWIZTSY-UHFFFAOYSA-M
[Br-].CC[N+](CC)(CC)CCCCCCCCCCCCCCCC1=CC=C(C=C1)B(O)O
C27H51BBrNO2
null
null
{15-[4-(dihydroxyboranyl)phenyl]pentadecyl}triethylazanium bromide
null
null
null
InChI=1S/C24H20ClF2N5O4S/c1-2-37(34,35)22-20(29-18-11-14(7-10-30(18)22)16-4-3-15(25)12-28-16)31-13-24(8-9-24)32-17(21(31)33)5-6-19(32)36-23(26)27/h3-7,10-12,23H,2,8-9,13H2,1H3
BIMDHBNNWQFXEI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC=C(Cl)C=N1)N1CC2(CC2)N2C(OC(F)F)=CC=C2C1=O
C24H20ClF2N5O4S
null
null
2'-[7-(5-chloropyridin-2-yl)-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-6'-(difluoromethoxy)-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-pyrrolo[1,2-a]pyrazin]-1'-one
null
null
null
InChI=1S/C22H32N2O14/c1-10(25)34-9-15-18(35-11(2)26)19(36-12(3)27)17(21(38-15)37-13(4)28)24-22(31)23-14(20(30)33-6)7-8-16(29)32-5/h14-15,17-19,21H,7-9H2,1-6H3,(H2,23,24,31)/t14-,15+,17+,18+,19+,21+/m0/s1
BIMJLIJOIIZCJB-NSAONFOLSA-N
COC(=O)CC[C@H](NC(=O)N[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)C(=O)OC
C22H32N2O14
null
null
1,5-dimethyl (2S)-2-({[(2S,3R,4R,5S,6R)-2,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-3-yl]carbamoyl}amino)pentanedioate
null
null
null
InChI=1S/C49H90O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-15-12-9-6-3)55-49(52)43-40-37-34-31-29-27-25-23-21-19-17-14-11-8-5-2/h22-25,46H,4-21,26-45H2,1-3H3/b24-22-,25-23-/t46-/m1/s1
BIMUIVYNCGZEDP-GJJFCDLGSA-N
CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
C49H90O6
null
null
(2R)-1-(decanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate
null
null
null
InChI=1S/C14H6F5N5O/c15-8-5-20-13(21-6-8)25-9-1-2-10(14(17,18)19)23-12(9)7-3-11(16)24-22-4-7/h1-6H
BIMWNAFFWCJLEW-UHFFFAOYSA-N
FC1=CN=C(OC2=C(N=C(C=C2)C(F)(F)F)C2=CN=NC(F)=C2)N=C1
C14H6F5N5O
null
null
3-fluoro-5-{3-[(5-fluoropyrimidin-2-yl)oxy]-6-(trifluoromethyl)pyridin-2-yl}pyridazine
null
null
null
InChI=1S/C19H17Cl2N3O2/c1-4-15(25)24-14-7-9(2)10(3)16(18(22)26)17(14)23-19(24)11-5-6-12(20)13(21)8-11/h5-8H,4H2,1-3H3,(H2,22,26)
BIMWTEUOCQHNQK-UHFFFAOYSA-N
CCC(=O)N1C2=CC(C)=C(C)C(C(N)=O)=C2N=C1C1=CC(Cl)=C(Cl)C=C1
C19H17Cl2N3O2
null
null
2-(3,4-dichlorophenyl)-5,6-dimethyl-1-propanoyl-1H-1,3-benzodiazole-4-carboxamide
null
null
null